Geoff Hutchison
@geoffhutchison.net
Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
Tested out some water clusters during lunch.
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
October 6, 2025 at 5:52 PM
Tested out some water clusters during lunch.
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky
- MMFF94 has point charges and hydrogen bonds
- UFF does not (so water molecules push apart)
At some point I'll add some simple dynamics…
#compchem #compchemsky